导航

HEAS Data Platform · 材料科学计算数据库

NpCrSi2Ir

Alexandria ALEX

Alex-ID: agm045953619 · 空间群: I-4m2 (#119)

基础信息

化学式
NpCrSi2Ir
Alex-ID
agm045953619
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
82.39
ų
晶胞参数 a
5.8676
Å
晶胞参数 b
5.8676
Å
晶胞参数 c
5.8676
Å
α 角
140.10
°
β 角
140.10
°
γ 角
57.70
°

组成

元素组成(原子分数)
组成信息
化学式
NpCrSi2Ir
Np
1.00 · 20.0%
Cr
1.00 · 20.0%
Si
2.00 · 40.0%
Ir
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0514
eV/atom
形成能
-0.4989
eV/atom
校正后总能量
-44.7658
eV
原始总能量
-44.7658
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0160
eV
费米能级态密度
11.7279
总磁矩
6.3464
μB

其他信息

原型 ID

ABCD2_145_spg1

分解产物

Np2Si Np2Si5Ir3 Cr3Si Np(SiIr)2

计算时间

2025-04-15 21:56:35

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045953619).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm045953619
data_agm045953619
_cell_length_a     5.86761
_cell_length_b     5.86761
_cell_length_c     5.86761
_cell_angle_alpha  140.10279
_cell_angle_beta   140.10279
_cell_angle_gamma  57.69726
_cell_volume       82.38661
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Np1 Np 0.75000 0.25000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.36657 0.86657 0.50000 1.00000
  Si2 Si 0.13343 0.63343 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
获取直接链接